#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014328.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2014328
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 2006
_journal_volume 62
_journal_page_first o22
_journal_page_last o25
_publ_section_title
;
L-Isoleucyl-L-serine 0.33-hydrate,
L-phenylalanyl-L-serine and L-methionyl-L-serine
0.34-hydrate
;
_space_group_IT_number 4
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M 'P 21'
loop_
_publ_author_name
'G\"orbitz, Carl Henrik'
'Bruvoll, Marius'
'Dizdarevic, Selma'
'Fimland, Nina'
'Hafizovic, Jasmina'
'Kalfj\/os, Helen Therese'
'Krivokapic, Alexander'
'Vestli, Kristian'
_chemical_formula_moiety 'C12 H16 N2 O4'
_chemical_formula_sum 'C12 H16 N2 O4'
_chemical_formula_iupac 'C12 H16 N2 O4'
_chemical_formula_weight 252.27
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
_cell_length_a 7.6434(7)
_cell_length_b 5.7609(5)
_cell_length_c 13.4396(12)
_cell_angle_alpha 90.00
_cell_angle_beta 93.754(4)
_cell_angle_gamma 90.00
_cell_volume 590.51(9)
_cell_formula_units_Z 2
_cell_measurement_temperature 105(2)
_exptl_crystal_density_diffrn 1.419
_diffrn_ambient_temperature 105(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 0.86909(11) 0.39194(14) 0.87700(7) 0.01600(17) Uani d . 1 . . O
O2 0.41423(11) -0.02221(14) 0.78603(8) 0.01862(19) Uani d . 1 . . O
H5 0.351(3) -0.011(4) 0.8356(17) 0.028 Uiso d . 1 . . H
O3 0.28647(11) 0.60015(14) 0.92519(8) 0.01730(19) Uani d . 1 . . O
O4 0.24140(10) 0.21585(15) 0.92656(8) 0.01771(19) Uani d . 1 . . O
N1 0.97767(11) 0.85932(15) 0.92233(8) 0.01302(18) Uani d . 1 . . N
H1 1.018(2) 1.002(4) 0.9144(16) 0.020 Uiso d . 1 . . H
H2 1.071(2) 0.760(4) 0.9210(14) 0.020 Uiso d . 1 . . H
H3 0.917(2) 0.848(4) 0.9748(14) 0.020 Uiso d . 1 . . H
N2 0.60028(11) 0.55660(16) 0.84561(8) 0.01343(19) Uani d . 1 . . N
H4 0.544(2) 0.680(3) 0.8295(14) 0.016 Uiso d . 1 . . H
C1 0.85775(13) 0.79648(18) 0.83458(9) 0.0132(2) Uani d . 1 . . C
H11 0.7640 0.9167 0.8241 0.016 Uiso calc R 1 . . H
C2 0.96727(15) 0.7849(2) 0.74285(10) 0.0193(2) Uani d . 1 . . C
H21 0.9966 0.9451 0.7232 0.023 Uiso calc R 1 . . H
H22 1.0787 0.7039 0.7618 0.023 Uiso calc R 1 . . H
C3 0.87900(14) 0.66349(19) 0.65394(10) 0.0158(2) Uani d . 1 . . C
C4 0.93755(17) 0.4446(2) 0.62669(11) 0.0207(2) Uani d . 1 . . C
H41 1.0264 0.3690 0.6675 0.025 Uiso calc R 1 . . H
C5 0.86780(18) 0.3355(2) 0.54077(13) 0.0268(3) Uani d . 1 . . C
H51 0.9098 0.1870 0.5228 0.032 Uiso calc R 1 . . H
C6 0.73728(19) 0.4431(3) 0.48154(13) 0.0298(3) Uani d . 1 . . C
H61 0.6914 0.3706 0.4219 0.036 Uiso calc R 1 . . H
C7 0.67342(18) 0.6574(3) 0.50940(12) 0.0281(3) Uani d . 1 . . C
H71 0.5817 0.7300 0.4697 0.034 Uiso calc R 1 . . H
C8 0.74345(16) 0.7662(2) 0.59534(11) 0.0208(2) Uani d . 1 . . C
H81 0.6983 0.9122 0.6143 0.025 Uiso calc R 1 . . H
C9 0.77557(13) 0.56133(18) 0.85539(9) 0.01184(19) Uani d . 1 . . C
C10 0.50565(13) 0.34512(17) 0.86448(9) 0.0126(2) Uani d . 1 . . C
H101 0.5789 0.2487 0.9130 0.015 Uiso calc R 1 . . H
C11 0.47358(15) 0.20685(19) 0.76770(10) 0.0163(2) Uani d . 1 . . C
H111 0.3850 0.2882 0.7234 0.020 Uiso calc R 1 . . H
H112 0.5838 0.1990 0.7330 0.020 Uiso calc R 1 . . H
C12 0.33007(13) 0.39552(18) 0.90922(9) 0.0127(2) Uani d . 1 . . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0128(3) 0.0140(3) 0.0211(5) 0.0005(2) 0.0011(3) 0.0030(3)
O2 0.0195(4) 0.0118(3) 0.0250(5) -0.0024(3) 0.0046(4) -0.0028(3)
O3 0.0124(3) 0.0151(3) 0.0247(5) 0.0011(2) 0.0031(3) -0.0045(3)
O4 0.0125(3) 0.0160(3) 0.0252(5) -0.0025(3) 0.0058(3) 0.0023(3)
N1 0.0116(3) 0.0132(3) 0.0144(5) -0.0021(3) 0.0023(3) -0.0013(3)
N2 0.0097(3) 0.0114(3) 0.0193(6) -0.0011(3) 0.0024(3) 0.0003(3)
C1 0.0115(4) 0.0132(4) 0.0150(6) -0.0025(3) 0.0000(4) 0.0008(4)
C2 0.0176(4) 0.0260(5) 0.0145(6) -0.0091(4) 0.0032(4) -0.0001(5)
C3 0.0166(4) 0.0160(4) 0.0151(6) -0.0028(3) 0.0039(4) 0.0006(4)
C4 0.0224(5) 0.0165(4) 0.0240(7) 0.0009(4) 0.0070(5) 0.0032(4)
C5 0.0307(6) 0.0195(5) 0.0317(8) -0.0062(4) 0.0149(6) -0.0078(5)
C6 0.0249(6) 0.0416(8) 0.0235(8) -0.0111(6) 0.0062(6) -0.0143(7)
C7 0.0195(5) 0.0457(8) 0.0189(7) 0.0038(5) -0.0013(5) -0.0048(6)
C8 0.0204(5) 0.0235(5) 0.0187(7) 0.0038(4) 0.0027(5) -0.0015(5)
C9 0.0104(3) 0.0133(4) 0.0119(6) -0.0019(3) 0.0016(3) 0.0000(3)
C10 0.0105(3) 0.0113(3) 0.0163(6) -0.0007(3) 0.0028(4) 0.0006(3)
C11 0.0175(4) 0.0127(4) 0.0190(6) -0.0005(3) 0.0038(4) -0.0007(4)
C12 0.0096(4) 0.0148(4) 0.0136(6) -0.0007(3) 0.0016(4) -0.0011(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C9 . 1.2331(13) ?
O2 C11 . 1.4221(14) ?
O2 H5 . 0.85(2) ?
O3 C12 . 1.2475(13) ?
O4 C12 . 1.2672(13) ?
N1 C1 . 1.4901(16) ?
N1 H1 . 0.89(2) ?
N1 H2 . 0.917(19) ?
N1 H3 . 0.869(19) ?
N2 C9 . 1.3379(13) ?
N2 C10 . 1.4477(13) ?
N2 H4 . 0.85(2) ?
C1 C9 . 1.5267(14) ?
C1 C2 . 1.5363(16) ?
C1 H11 . 1.0000 ?
C2 C3 . 1.5055(18) ?
C2 H21 . 0.9900 ?
C2 H22 . 0.9900 ?
C3 C8 . 1.3918(18) ?
C3 C4 . 1.3949(16) ?
C4 C5 . 1.390(2) ?
C4 H41 . 0.9500 ?
C5 C6 . 1.382(3) ?
C5 H51 . 0.9500 ?
C6 C7 . 1.388(2) ?
C6 H61 . 0.9500 ?
C7 C8 . 1.390(2) ?
C7 H71 . 0.9500 ?
C8 H81 . 0.9500 ?
C10 C11 . 1.5312(18) ?
C10 C12 . 1.5337(13) ?
C10 H101 . 1.0000 ?
C11 H111 . 0.9900 ?
C11 H112 . 0.9900 ?
_cod_database_code 2014328